Electronic dynamics created at conical intersections and its dephasing in aqueous solution.

A dynamical rearrangement in the electronic structure of a molecule can be driven by different phenomena, including nuclear motion, electronic coherence or electron correlation. Recording such electronic dynamics and identifying its fate in an aqueous solution has remained a challenge. Here, we reveal the electronic dynamics induced by electronic relaxation through conical intersections in both isolated and solvated pyrazine molecules using X-ray spectroscopy.

Nuclear Quantum Effects Have a Significant Impact on UV/Vis Absorption Spectra of Chromophores in Water.

Despite the broadly acknowledged importance of solvation effects on measured UV/Vis spectra in the context of solvatochromism or chemical reactions in solution, it is still an open challenge to calculate UV/Vis spectra with predictive accuracy. This is particularly true when it comes to the impact of nuclear quantum effects on these experimental observables. In the present work, we calculate the UV/Vis absorption spectrum of indole in aqueous solution with a combination of a correlated wavefunction method for computing electronic excitation energies and enhanced path integral simulations for rigorous sampling of nuclear configurations including the quantum effects in solution.

Metal-ligand delocalization of iron and cobalt porphyrin complexes in aqueous solutions probed by soft X-ray absorption spectroscopy.

Metal-ligand delocalization of metal porphyrin complexes in aqueous solutions was investigated by analyzing the electronic structure of both the metal and ligand sides using soft X-ray absorption spectroscopy (XAS) at the metal L-edges and nitrogen K-edge, respectively. In the N K-edge XAS spectra of the ligands, the energies of the CN π* peaks of cobalt protoporphyrin IX (CoPPIX) are higher than iron protoporphyrin IX (FePPIX). The energy difference between the two lowest peaks in the XAS spectrum of CoPPIX is also larger than that of FePPIX.

Promoters Constrain Evolution of Expression Levels of Essential Genes in Escherichia coli.

Variability in expression levels in response to random genomic mutations varies among genes, influencing both the facilitation and constraint of phenotypic evolution in organisms. Despite its importance, both the underlying mechanisms and evolutionary origins of this variability remain largely unknown due to the mixed contributions of cis- and trans-acting elements. To address this issue, we focused on the mutational variability of cis-acting elements, that is, promoter regions, in Escherichia coli.

The Problem of Sequential Entry of Nurses as a Disincentive to Medical Safety and a Factor Increasing Overtime.

The purpose of this study was to visualize the nurses' approach to recording and to identify the causes that lead to overtime. The data used were those related to the performance and entry of nursing tasks (observation and care acts). Data from Hospital A, a provider of acute care with approximately 400 beds, was used.

Effectiveness of Clinical Management of COVID-19 Based on Structured Clinical Knowledge and Process Paths.

Unlabelled: This study examined the effectiveness of a systematic approach to the clinical management of COVID-19, focusing on nursing turnover.

Methods: Between 2017 and 2019, a clinical process support system based on structured clinical knowledge (Team Compass with the Patient Condition Adaptive Path System; TC-PCAPS) was developed, and implemented in hospitals. In 2020, the COVID-19 clinical management system (COVID-19-CMS) was developed.

Synthetic symbiosis between a cyanobacterium and a ciliate toward novel chloroplast-like endosymbiosis.

Chloroplasts are thought to have co-evolved through endosymbiosis, after a cyanobacterial-like prokaryote was engulfed by a eukaryotic cell; however, it is impossible to observe the process toward chloroplasts. In this study, we constructed an experimental symbiosis model to observe the initial stage in the process from independent organisms to a chloroplast-like organelle. Our system of synthetic symbiosis is capable of long-term coculture of two model organisms: a cyanobacterium (Synechocystis sp.

Inference of transcriptome signatures of Escherichia coli in long-term stationary phase.

"Non-growing" is a dominant life form of microorganisms in nature, where available nutrients and resources are limited. In laboratory culture systems, Escherichia coli can survive for years under starvation, denoted as long-term stationary phase, where a small fraction of cells manages to survive by recycling resources released from nonviable cells. Although the physiology by which viable cells in long-term stationary phase adapt to prolonged starvation is of great interest, their genome-wide response has not been fully understood.

Structural Sampling and Solvation Models for the Simulation of Electronic Spectra: Pyrazine as a Case Study.

The impact of sampling methods on spectral broadening in the gas phase and on the convergence of spectra in aqueous solution when using microsolvation, continuum solvation, and hybrid models is studied using pyrazine as a test case. For the sake of comparing classical Maxwell-Boltzmann and Wigner samplings in the gas phase, static and time-resolved X-ray absorption spectra after photoexcitation to the lowest B(*) state, as well as the static UV-vis absorption spectrum, are considered. In addition, the UV-vis absorption spectrum of pyrazine in aqueous solution is also computed in order to systematically investigate its convergence with the number of explicitly included solvent shells with and without taking bulk solvation effects into account with the conductor-like screening model to represent implicit water beyond such explicit solute complexes.

Purifying selection enduringly acts on the sequence evolution of highly expressed proteins in Escherichia coli.

The evolutionary speed of a protein sequence is constrained by its expression level, with highly expressed proteins evolving relatively slowly. This negative correlation between expression levels and evolutionary rates (known as the E-R anticorrelation) has already been widely observed in past macroevolution between species from bacteria to animals. However, it remains unclear whether this seemingly general law also governs recent evolution, including past and de novo, within a species.

Patient Data Sharing and Reduction of Overtime Work of Nurses by Innovation of Nursing Records Using Structured Clinical Knowledge.

Half of nurses' overtime hours are due to records. Nursing records, which are mainly narrative records, cost a large amount of money. However, it has been pointed out that there are problems with their quality and post-use.

Basic studies toward ultrafast soft x-ray photoelectron diffraction; its application to probing local structure in iodobenzene molecules.

Ultrafast x-ray photoelectron diffraction (UXPD) for free molecules has a promising potential to probe the local structures of the molecules in an element-specific fashion. Our UXPD scheme consists of three steps: (1) near-infrared laser (NIR) with ns pulse duration aligns sample molecules, (2) ultra-violet laser with fs pulse duration pumps the aligned molecules, and (3) soft x-ray free-electron laser (SXFEL) with fs pulse duration probes the molecules by measuring x-ray photoelectron diffraction (XPD) profiles. Employing steps of (1) and (3), we have measured 3 XPD profiles from ground state iodobenzene aligned by the NIR laser with the SXFEL.

Experimental demonstration of operon formation catalyzed by insertion sequence.

Operons are a hallmark of the genomic and regulatory architecture of prokaryotes. However, the mechanism by which two genes placed far apart gradually come close and form operons remains to be elucidated. Here, we propose a new model of the origin of operons: Mobile genetic elements called insertion sequences can facilitate the formation of operons by consecutive insertion-deletion-excision reactions.

Factors associated with response to compression-based physical therapy for secondary lower limb lymphedema after gynecologic cancer treatment: a multicenter retrospective study.

Background: Lower limb lymphedema (LLL) is one of the most refractory and debilitating complications related to gynecological cancer treatment. We investigated factors associated with response to compression-based physical therapy (CPT) for secondary LLL after gynecologic cancer treatment.

Methods: We performed a multicenter retrospective study using the records of seven medical institutions from 2002 and 2014.

Possible pair-graphene structures govern the thermodynamic properties of arbitrarily stacked few-layer graphene.

The thermodynamic properties of few-layer graphene arbitrarily stacked on LiNbO crystal were characterized by measuring the parameters of a surface acoustic wave as it passed through the graphene/LiNbO interface. The parameters considered included the propagation velocity, frequency, and attenuation. Mono-, bi-, tri-, tetra-, and penta-layer graphene samples were prepared by transferring individual graphene layers onto LiNbO crystal surfaces at room temperature.

Seasonal variation in fish school spatial distribution and abundance under the Kuroshio regular pattern and the large meander in Suzu coastal waters.

The Kuroshio Current can take two paths; usually it follows the regular pattern but occasionally it follows a pattern known as the large meander. In this study, we investigated the abundance of fish that migrate to coastal waters and the spatial distribution of fish schools under both Kuroshio patterns in Suzu district, Kochi prefecture, where the set net is the main fishery industry. We clarified the seasonal variation in the density and distribution of fish schools using a quantitative echo sounder.

X-ray transient absorption reveals the A (nπ*) state of pyrazine in electronic relaxation.

Electronic relaxation in organic chromophores often proceeds via states not directly accessible by photoexcitation. We report on the photoinduced dynamics of pyrazine that involves such states, excited by a 267 nm laser and probed with X-ray transient absorption spectroscopy in a table-top setup. In addition to the previously characterized B (ππ*) (S) and B (nπ*) (S) states, the participation of the optically dark A (nπ*) state is assigned by a combination of experimental X-ray core-to-valence spectroscopy, electronic structure calculations, nonadiabatic dynamics simulations, and X-ray spectral computations.

Solvent Effects in the Ultraviolet and X-ray Absorption Spectra of Pyridazine in Aqueous Solution.

Electrostatic interaction of the solvent with the solute and fluctuations of the solvent configurations may make excitation energies of the solute different from those in the gas phase. These effects may dominate photoinduced or chemical reaction dynamics in solution systems and can be observed as shifts or broadening of peaks in absorption spectra. In this work, the nitrogen K-edge X-ray absorption spectra were measured for pyridazine in the gas phase and in aqueous solution.

An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy.

We assess the performance of different protocols for simulating excited-state x-ray absorption spectra. We consider three different protocols based on equation-of-motion coupled-cluster singles and doubles, two of them combined with the maximum overlap method. The three protocols differ in the choice of a reference configuration used to compute target states.

Roles of Thromboxane Receptor Signaling in Enhancement of Lipopolysaccharide-Induced Lymphangiogenesis and Lymphatic Drainage Function in Diaphragm.

[Figure: see text].

Extremely Acute-Onset Cerebral Fat Embolism.

Cerebral fat embolism (CFE) causes the neurological involvement observed in fat embolism syndrome, which is a post-traumatic complication seen mostly after long bone fractures and usually presents 24-72 h after the injury. An early 80s female who sustained an isolated traumatic fracture of the left distal femur without dislocation was alert on admission but fell into a coma 55 min after the injury. Brain computed tomography showed no abnormalities.

Nursing Record Innovations Aimed at Harmonizing Structured Clinical Knowledge Among Doctors and Nurses.

Hospitalization expenses account for a high proportion of national medical care expenditure in Japan. In 2015, the total national medical care expenditure in Japan was 42.4 trillion yen, and hospitalization expenses were 15.

Risk factors for late-onset lower limb lymphedema after gynecological cancer treatment: A multi-institutional retrospective study.

Introduction: Late-onset lower limb lymphedema (LLL) is a significant clinical challenge for physicians dealing with patients that undergo treatment involving the pelvic cavity. We aimed to clarify the prevalence of and risk factors for late-onset LLL after treatment for gynecological cancer.

Methods: We conducted a multicenter retrospective study using records of cases in which LLL diagnosed by physical findings and measurement of limbs girths.

RAMP1 signaling in immune cells regulates inflammation-associated lymphangiogenesis.

Calcitonin gene-related peptide (CGRP) regulates inflammation via signaling through receptor activity-modifying protein (RAMP) 1. Here, we investigated the role of RAMP1 signaling in growth of lymphatic vessels during inflammation. Lymphangiogenesis in the diaphragm of RAMP1-deficient () mice or their wild-type (WT) counterparts was induced by repeated intraperitoneal injection of lipopolysaccharide (LPS).

Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations.

As a demonstration of the analysis of the electronic structure and the nuclear dynamics from time-resolved near-edge X-ray absorption fine structure (TR-NEXAFS), we present the TR-NEXAFS spectra of pyrazine following the excitation to the B(ππ) state. The spectra are calculated combining the frozen-core/core-valence separated equation-of-motion coupled cluster singles and doubles approach for the spectral signatures and the multiconfiguration time-dependent Hartree method for the wave packet propagation. The population decay from the B(ππ) state to the B(nπ) and A(nπ) states, followed by oscillatory flow of population between the B(nπ) and A(nπ) states, is interpreted by means of visualization of the potential energy curves and the reduced nuclear densities.